N-butyl-3-methylsulfonylpropanamide

C8H17NO3S — CID 23563473

IUPACN-butyl-3-methylsulfonylpropanamide
SMILESCCCCNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-3-4-6-9-8(10)5-7-13(2,11)12/h3-7H2,1-2H3,(H,9,10)
InChIKeyLHIVMDSYZUAMGN-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.34
Rot. Bonds6

About N-butyl-3-methylsulfonylpropanamide

N-butyl-3-methylsulfonylpropanamide (PubChem CID 23563473) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is N-butyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-butyl-3-methylsulfonylpropanamide
PubChem CID23563473
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC NameN-butyl-3-methylsulfonylpropanamide
SMILESCCCCNC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-3-4-6-9-8(10)5-7-13(2,11)12/h3-7H2,1-2H3,(H,9,10)
InChIKeyLHIVMDSYZUAMGN-UHFFFAOYSA-N
XLogP0.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-3-methylsulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methylsulfonylpropanamide?
The IUPAC name of N-butyl-3-methylsulfonylpropanamide (CID 23563473) is N-butyl-3-methylsulfonylpropanamide.
What is the SMILES notation for N-butyl-3-methylsulfonylpropanamide?
The canonical SMILES for N-butyl-3-methylsulfonylpropanamide is CCCCNC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-butyl-3-methylsulfonylpropanamide?
The InChIKey is LHIVMDSYZUAMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-3-4-6-9-8(10)5-7-13(2,11)12/h3-7H2,1-2H3,(H,9,10).
What are the key properties of N-butyl-3-methylsulfonylpropanamide?
N-butyl-3-methylsulfonylpropanamide has a molecular weight of 207.29 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 23563473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).